N,N-dimethyl-2-[(1S,5R)-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 546818
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2nc(ccc2)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-4-6-16(19-13)18(24)22-10-14-7-8-15(22)11-21(9-14)12-17(23)20(2)3/h4-6,14-15H,7-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FRSKVSGSUCITIV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(6-methylpyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(6-methyl-2-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.98

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4276003
• LogD (pH = 7.4): -0.04658741
• Log P: 0.106384866
• 摩尔折射率: 92.5641 cm^3
• 极化性: 35.577087 Å^3
• 极化表面积: 56.75 Å^2